2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-(pyrrolidin-3-ylmethyl)ethanamine

C14H23F2N3OS — CID 120967037

IUPAC2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-(pyrrolidin-3-ylmethyl)ethanamine
SMILESCc1ncsc1CN(CCOCC(F)F)CC1CCNC1
InChIInChI=1S/C14H23F2N3OS/c1-11-13(21-10-18-11)8-19(4-5-20-9-14(15)16)7-12-2-3-17-6-12/h10,12,14,17H,2-9H2,1H3
InChIKeyRWFVYODNCHJOQD-UHFFFAOYSA-N
MW319.42 g/mol
LogP2.14
Rot. Bonds9

About 2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-(pyrrolidin-3-ylmethyl)ethanamine

2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-(pyrrolidin-3-ylmethyl)ethanamine (PubChem CID 120967037) has the molecular formula C14H23F2N3OS and a molecular weight of 319.42 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-(pyrrolidin-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-(pyrrolidin-3-ylmethyl)ethanamine
PubChem CID120967037
Molecular FormulaC14H23F2N3OS
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Name2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-(pyrrolidin-3-ylmethyl)ethanamine
SMILESCc1ncsc1CN(CCOCC(F)F)CC1CCNC1
InChIInChI=1S/C14H23F2N3OS/c1-11-13(21-10-18-11)8-19(4-5-20-9-14(15)16)7-12-2-3-17-6-12/h10,12,14,17H,2-9H2,1H3
InChIKeyRWFVYODNCHJOQD-UHFFFAOYSA-N
XLogP2.14
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-phenyl-N-(pyrrolidin-3-ylmethyl)propan-1-amine
CID 128999065
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-(oxolan-3-yl)-N-(pyrrolidin-3-ylmethyl)ethanamine
CID 120845048
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine
CID 95364029
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine
CID 129340135
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine
CID 129466373
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-pyrrolidin-3-yl]methanamine
CID 129324317
N-[(3-chlorothiophen-2-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-pyrrolidin-3-ylmethanamine;hydrochloride
CID 120845031
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-(1H-pyrazol-5-ylmethyl)-1-pyrrolidin-3-ylmethanamine
CID 129008081
N-[(5-chlorothiadiazol-4-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 128970204
N-methyl-5-[[(4-methyl-1,3-thiazol-5-yl)methyl-(pyrrolidin-3-ylmethyl)amino]methyl]-N-propan-2-ylpyridin-2-amine;hydrochloride
CID 120845025
N-[(4-methyl-3-pyridinyl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-pyrrolidin-3-ylmethanamine;hydrochloride
CID 120845039
N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 128995027

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-(pyrrolidin-3-ylmethyl)ethanamine?
The IUPAC name of 2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-(pyrrolidin-3-ylmethyl)ethanamine (CID 120967037) is 2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-(pyrrolidin-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-(pyrrolidin-3-ylmethyl)ethanamine?
The canonical SMILES for 2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-(pyrrolidin-3-ylmethyl)ethanamine is Cc1ncsc1CN(CCOCC(F)F)CC1CCNC1.
What is the InChIKey of 2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-(pyrrolidin-3-ylmethyl)ethanamine?
The InChIKey is RWFVYODNCHJOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2N3OS/c1-11-13(21-10-18-11)8-19(4-5-20-9-14(15)16)7-12-2-3-17-6-12/h10,12,14,17H,2-9H2,1H3.
What are the key properties of 2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-(pyrrolidin-3-ylmethyl)ethanamine?
2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-(pyrrolidin-3-ylmethyl)ethanamine has a molecular weight of 319.42 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-(pyrrolidin-3-ylmethyl)ethanamine is sourced from PubChem (CID 120967037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).